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	hartrees
Energy at 0K	-249.149905
Energy at 298.15K	-249.156377
Nuclear repulsion energy	192.787611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3062	15.10
2	A	3074	3039	29.04
3	A	3057	3023	1.44
4	A	3027	2992	11.55
5	A	3019	2985	1.59
6	A	2968	2935	24.84
7	A	2964	2930	5.55
8	A	2268	2242	12.43
9	A	1691	1672	2.28
10	A	1443	1427	14.60
11	A	1433	1416	9.70
12	A	1406	1390	11.76
13	A	1367	1352	3.83
14	A	1307	1292	1.48
15	A	1288	1273	0.64
16	A	1251	1237	5.32
17	A	1182	1168	0.19
18	A	1102	1089	0.38
19	A	1058	1046	6.39
20	A	1026	1014	0.65
21	A	958	947	43.27
22	A	923	913	11.81
23	A	919	909	2.92
24	A	872	862	0.52
25	A	740	732	0.55
26	A	548	542	1.42
27	A	439	434	0.25
28	A	362	358	0.20
29	A	282	279	1.23
30	A	256	253	5.52
31	A	203	201	1.50
32	A	132	131	3.67
33	A	69	68	2.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.638	0.275	0.086
H2	3.109	-1.147	-0.827
H3	2.762	-1.040	0.923
C4	2.819	-0.460	-0.012
H5	1.489	0.822	-1.244
C6	1.518	0.220	-0.324
H7	0.401	-0.458	1.347
C8	0.406	0.145	0.430
C9	-0.888	0.859	0.096
N10	-2.922	-0.810	-0.164
C11	-2.022	-0.064	-0.054
H12	-0.782	1.437	-0.840
H13	-1.153	1.583	0.891

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7710	1.7877	1.1048	2.5860	2.1606	3.5502	3.2531	4.5642	6.6542	5.6723	4.6630	5.0310
H2	1.7710		1.7870	1.1048	2.5833	2.1576	3.5405	3.2487	4.5667	6.0767	5.3008	4.6705	5.3447
H3	1.7877	1.7870		1.1017	3.1279	2.1660	2.4687	2.6832	4.1976	5.7920	4.9798	4.6693	4.7127
C4	1.1048	1.1048	1.1017		2.2201	1.5011	2.7736	2.5265	3.9365	5.7538	4.8575	4.1530	4.5566
H5	2.5860	2.5833	3.1279	2.2201		1.1001	3.0884	2.1060	2.7298	4.8263	3.8124	2.3875	3.4814
C6	2.1606	2.1576	2.1660	1.5011	1.1001		2.1209	1.3451	2.5245	4.5605	3.5614	2.6520	3.2346
H7	3.5502	3.5405	2.4687	2.7736	3.0884	2.1209		1.0976	2.2279	3.6680	2.8269	3.1260	2.6051
C8	3.2531	3.2487	2.6832	2.5265	2.1060	1.3451	1.0976		1.5157	3.5128	2.4846	2.1660	2.1705
C9	4.5642	4.5667	4.1976	3.9365	2.7298	2.5245	2.2279	1.5157		2.6438	1.4697	1.1046	1.1074
N10	6.6542	6.0767	5.7920	5.7538	4.8263	4.5605	3.6680	3.5128	2.6438		1.1741	3.1761	3.1576
C11	5.6723	5.3008	4.9798	4.8575	3.8124	3.5614	2.8269	2.4846	1.4697	1.1741		2.1000	2.0884
H12	4.6630	4.6705	4.6693	4.1530	2.3875	2.6520	3.1260	2.1660	1.1046	3.1761	2.1000		1.7760
H13	5.0310	5.3447	4.7127	4.5566	3.4814	3.2346	2.6051	2.1705	1.1074	3.1576	2.0884	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.546	H1	C4	H3	108.227
H1	C4	C6	111.106	H2	C4	H3	108.164
H2	C4	C6	110.862	H3	C4	C6	111.734
C4	C6	H5	116.337	C4	C6	C8	125.081
H5	C6	C8	118.582	C6	C8	H7	120.177
C6	C8	C9	123.768	H7	C8	C9	116.055
C8	C9	C11	112.647	C8	C9	H12	110.525
C8	C9	H13	110.709	C9	C11	N10	179.329
C11	C9	H12	108.489	C11	C9	H13	107.429
H12	C9	H13	106.814

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: PBEPBE/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.184
2	H	0.187
3	H	0.177
4	C	-0.842
5	H	0.142
6	C	0.170
7	H	0.154
8	C	-0.045
9	C	-0.197
10	N	-0.469
11	C	0.120
12	H	0.202
13	H	0.219

	x	y	z	Total
	3.778	2.294	0.290	4.429
CHELPG
AIM
ESP

	x	y	z
x	13.666	0.646	-0.720
y	0.646	8.212	-0.159
z	-0.720	-0.159	7.739

<r²>	238.408
(<r²>)^1/2	15.440

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)